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CaY2TaN4

Alexandria ALEX

Alex-ID: agm004776986 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
CaY2TaN4
Alex-ID
agm004776986
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
249.51
ų
晶胞参数 a
3.4128
Å
晶胞参数 b
6.2206
Å
晶胞参数 c
12.2218
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.92
°

组成

元素组成（原子分数）
组成信息
化学式
CaY2TaN4
Ca
2.00 · 12.5%
Y
4.00 · 25.0%
Ta
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2186
eV/atom
形成能
-1.4409
eV/atom
校正后总能量
-140.2364
eV
原始总能量
-140.2364
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.1922
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D4_128_spg63

分解产物

Ca2TaN3 YN TaN

计算时间

2022-07-18 03:44:22.194808

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004776986).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm004776986
data_agm004776986
_cell_length_a     3.41280
_cell_length_b     6.22063
_cell_length_c     12.22183
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.92107
_cell_volume       249.51350
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.10947 0.21894 0.75000 1.00000
  Ca2 Ca 0.89053 0.78106 0.25000 1.00000
  Y1 Y 0.37050 0.74101 0.53137 1.00000
  Y2 Y 0.62950 0.25899 0.03137 1.00000
  Y3 Y 0.62950 0.25899 0.46863 1.00000
  Y4 Y 0.37050 0.74101 0.96863 1.00000
  Ta1 Ta 0.84237 0.68473 0.75000 1.00000
  Ta2 Ta 0.15763 0.31527 0.25000 1.00000
  N1 N 0.25646 0.51292 0.12384 1.00000
  N2 N 0.74354 0.48708 0.62384 1.00000
  N3 N 0.74354 0.48708 0.87616 1.00000
  N4 N 0.25646 0.51292 0.37616 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.43688 0.87375 0.75000 1.00000
  N8 N 0.56312 0.12625 0.25000 1.00000
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